data_global _chemical_name_mineral 'Ercitite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 173 _journal_page_last 180 _publ_section_title ; The crystal structure of ercitite, Na2(H2O)4[Mn3+2(OH)2(PO4)2], and its relation to bermanite, Mn2+(H2O)4[Mn3+2(OH)2(PO4)2] ; _database_code_amcsd 0006278 _chemical_compound_source 'Tanco granitic pegmatite, Bernic Lake, southeastern Manitoba, Canada' _chemical_formula_sum 'Na.89 Ca.04 Mn.6 Fe.43 Al.01 P O7 H5' _cell_length_a 6.2499 _cell_length_b 8.7479 _cell_length_c 19.9554 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1091.032 _exptl_crystal_density_diffrn 2.768 _symmetry_space_group_name_H-M 'C m c a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,1/2+y,1/2-z' '1/2+x,+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na 0.50000 0.31320 0.34717 0.89000 0.02050 Ca 0.50000 0.31320 0.34717 0.04000 0.02050 Mn1 0.25000 0.25000 0.50000 0.53000 0.00970 Fe1 0.25000 0.25000 0.50000 0.43000 0.00970 Al1 0.25000 0.25000 0.50000 0.01000 0.00970 Mn2 0.75000 0.56000 0.25000 0.07000 0.02900 P 0.50000 0.47670 0.09528 1.00000 0.00930 O1 0.50000 0.62820 0.05400 1.00000 0.01540 O-H2 0.50000 0.36730 0.52670 1.00000 0.00930 O3 0.50000 0.51980 0.16880 1.00000 0.01840 O4 0.29760 0.38450 0.07732 1.00000 0.01190 O5w 0.75000 0.32800 0.25000 1.00000 0.03440 O6w 0.50000 0.59210 0.33260 1.00000 0.02350 H1 0.64800 0.39360 0.22600 1.00000 0.10000 H2 0.62720 0.65000 0.31900 1.00000 0.10000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na 0.01830 0.02750 0.01550 0.00000 0.00000 0.00450 Ca 0.01830 0.02750 0.01550 0.00000 0.00000 0.00450 Mn1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110 Fe1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110 Al1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110 Mn2 0.03400 0.03300 0.01800 0.00000 0.00400 0.00000 P 0.01020 0.00850 0.00930 0.00000 0.00000 -0.00090 O1 0.02500 0.01300 0.00900 0.00000 0.00000 0.00100 O-H2 0.00900 0.00800 0.01100 0.00000 0.00000 0.00100 O3 0.02200 0.02600 0.00700 0.00000 0.00000 -0.00200 O4 0.00800 0.01560 0.01170 0.00030 0.00030 -0.00300 O5w 0.01800 0.06300 0.02200 0.00000 -0.00200 0.00000 O6w 0.02300 0.02600 0.02200 0.00000 0.00000 -0.00100